X-ray, MP2 and DFT studies of the structure, vibrational and NMR spectra of homarine

Journal of Molecular Structure

Volumn 846, Issue 1-3, 2007, Pages 1-12

  Szafran, M ^a   Katrusiak, A ^a   Koput, J ^a   Dega Szafran, Z ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1H and 13C NMR spectra; FTIR; Homarine (1 methyl 2 carboxy pyridine); MP2 and B3LYP calculations; Raman; X ray diffraction

Indexed keywords

DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SINGLE CRYSTALS; X RAY DIFFRACTION ANALYSIS;

CARBOXYLATE GROUPS; MAGNETIC ISOTROPIC SHIELDING TENSORS; X-RAY DATA;

ORGANIC COMPOUNDS;

EID: 35548956377     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.01.003     Document Type: Article

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